(2R)-2-acetyloxy-2-[(2R)-4-[6-(1-acetyloxy-2,2,2-trifluoroethyl)-2-pyridinyl]-3-oxomorpholin-2-yl]acetic acid

C17H17F3N2O8 — CID 118591252

IUPAC(2R)-2-acetyloxy-2-[(2R)-4-[6-(1-acetyloxy-2,2,2-trifluoroethyl)-2-pyridinyl]-3-oxomorpholin-2-yl]acetic acid
SMILESCC(=O)OC(c1cccc(N2CCO[C@H]([C@@H](OC(C)=O)C(=O)O)C2=O)n1)C(F)(F)F
InChIInChI=1S/C17H17F3N2O8/c1-8(23)29-13(16(26)27)12-15(25)22(6-7-28-12)11-5-3-4-10(21-11)14(17(18,19)20)30-9(2)24/h3-5,12-14H,6-7H2,1-2H3,(H,26,27)/t12-,13-,14?/m1/s1
InChIKeyVJMXLFUDKIUUNT-ZFXTZCCVSA-N
MW434.32 g/mol
LogP1.00
Rot. Bonds6

About (2R)-2-acetyloxy-2-[(2R)-4-[6-(1-acetyloxy-2,2,2-trifluoroethyl)-2-pyridinyl]-3-oxomorpholin-2-yl]acetic acid

(2R)-2-acetyloxy-2-[(2R)-4-[6-(1-acetyloxy-2,2,2-trifluoroethyl)-2-pyridinyl]-3-oxomorpholin-2-yl]acetic acid (PubChem CID 118591252) has the molecular formula C17H17F3N2O8 and a molecular weight of 434.32 g/mol. Its IUPAC name is (2R)-2-acetyloxy-2-[(2R)-4-[6-(1-acetyloxy-2,2,2-trifluoroethyl)-2-pyridinyl]-3-oxomorpholin-2-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-acetyloxy-2-[(2R)-4-[6-(1-acetyloxy-2,2,2-trifluoroethyl)-2-pyridinyl]-3-oxomorpholin-2-yl]acetic acid
PubChem CID118591252
Molecular FormulaC17H17F3N2O8
Molecular Weight434.32 g/mol
Exact Mass434.09
IUPAC Name(2R)-2-acetyloxy-2-[(2R)-4-[6-(1-acetyloxy-2,2,2-trifluoroethyl)-2-pyridinyl]-3-oxomorpholin-2-yl]acetic acid
SMILESCC(=O)OC(c1cccc(N2CCO[C@H]([C@@H](OC(C)=O)C(=O)O)C2=O)n1)C(F)(F)F
InChIInChI=1S/C17H17F3N2O8/c1-8(23)29-13(16(26)27)12-15(25)22(6-7-28-12)11-5-3-4-10(21-11)14(17(18,19)20)30-9(2)24/h3-5,12-14H,6-7H2,1-2H3,(H,26,27)/t12-,13-,14?/m1/s1
InChIKeyVJMXLFUDKIUUNT-ZFXTZCCVSA-N
XLogP1.00
TPSA132.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.32
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetyloxy-2-[(2R)-4-[6-(1-acetyloxy-2,2,2-trifluoroethyl)-2-pyridinyl]-3-oxomorpholin-2-yl]acetic acid?
The IUPAC name of (2R)-2-acetyloxy-2-[(2R)-4-[6-(1-acetyloxy-2,2,2-trifluoroethyl)-2-pyridinyl]-3-oxomorpholin-2-yl]acetic acid (CID 118591252) is (2R)-2-acetyloxy-2-[(2R)-4-[6-(1-acetyloxy-2,2,2-trifluoroethyl)-2-pyridinyl]-3-oxomorpholin-2-yl]acetic acid.
What is the SMILES notation for (2R)-2-acetyloxy-2-[(2R)-4-[6-(1-acetyloxy-2,2,2-trifluoroethyl)-2-pyridinyl]-3-oxomorpholin-2-yl]acetic acid?
The canonical SMILES for (2R)-2-acetyloxy-2-[(2R)-4-[6-(1-acetyloxy-2,2,2-trifluoroethyl)-2-pyridinyl]-3-oxomorpholin-2-yl]acetic acid is CC(=O)OC(c1cccc(N2CCO[C@H]([C@@H](OC(C)=O)C(=O)O)C2=O)n1)C(F)(F)F.
What is the InChIKey of (2R)-2-acetyloxy-2-[(2R)-4-[6-(1-acetyloxy-2,2,2-trifluoroethyl)-2-pyridinyl]-3-oxomorpholin-2-yl]acetic acid?
The InChIKey is VJMXLFUDKIUUNT-ZFXTZCCVSA-N. The full InChI is InChI=1S/C17H17F3N2O8/c1-8(23)29-13(16(26)27)12-15(25)22(6-7-28-12)11-5-3-4-10(21-11)14(17(18,19)20)30-9(2)24/h3-5,12-14H,6-7H2,1-2H3,(H,26,27)/t12-,13-,14?/m1/s1.
What are the key properties of (2R)-2-acetyloxy-2-[(2R)-4-[6-(1-acetyloxy-2,2,2-trifluoroethyl)-2-pyridinyl]-3-oxomorpholin-2-yl]acetic acid?
(2R)-2-acetyloxy-2-[(2R)-4-[6-(1-acetyloxy-2,2,2-trifluoroethyl)-2-pyridinyl]-3-oxomorpholin-2-yl]acetic acid has a molecular weight of 434.32 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetyloxy-2-[(2R)-4-[6-(1-acetyloxy-2,2,2-trifluoroethyl)-2-pyridinyl]-3-oxomorpholin-2-yl]acetic acid is sourced from PubChem (CID 118591252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).